MMsINC Database Search


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MMsINC code: MMs00595874

Type: Neutral
Formula: C₁₇H₁₀O₃

SMILES:

O1c2c(ccc3c2cccc3)C(=O)C=C1c1occc1

InChI:

InChI=1/C17H10O3/c18-14-10-16(15-6-3-9-19-15)20-17-12-5-2-1-4-11(12)7-8-13(14)17/h1-10H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.9031 kcal/mol

Physical Properties
Molecular Weight: 262.264 g/mol	logS: -6.17794	SlogP: 4.049	Reactive groups: 1

Topological Properties
Globularity: 1.72353e-07	Sterimol/B1: 2.09784	Sterimol/B2: 2.09906	Sterimol/B3: 3.15705
Sterimol/B4: 7.57028	Sterimol/L: 14.4125

Surface and Volume Properties
Accessible surface: 467.628	Positive charged surface: 216.733	Negative charged surface: 239.824	Volume: 247.125
Hydrophobic surface: 418.443	Hydrophilic surface: 49.185

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.